Geometry & MOs

Info

ID:	446947
PubChem CID:	135279030
Reduced:	PSF2O2N3H24C25 (1)
Stoich.:	ABC2D2E3F24G25 (1)
Weight, g/mol:	449.173725
ΔH_f, kcal/mol:	-57.38
Dipole, Da:	6.36
IP(EA), eV:	-8.58(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyclopropyl-4-[(2,4-difluorophenyl)methyl]-N-ethylsulfanyl-5-(6-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)aniline

Drug info:

PubChemData

Smile

CCS(=O)NC1=CC(=C(C=C1)OC2=C(C=C(C=C2)F)F)C3=CC(=NC4=C3C=CN4PC)C5CC5

DOS

IR

Vibrations